N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C44H49F3N8O6 — CID 171767505

About N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171767505) has the molecular formula C44H49F3N8O6 and a molecular weight of 842.92 g/mol. Its IUPAC name is N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• PubChem CID: 171767505
• Molecular Formula: C44H49F3N8O6
• Molecular Weight: 842.92 g/mol
• Exact Mass: 842.37
• IUPAC Name: N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCOC4(CCN(c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)CC4)C3)cc21
• InChI: InChI=1S/C44H49F3N8O6/c1-51-36-20-26(4-9-34(36)55(43(51)60)35-10-11-37(56)49-42(35)59)12-15-52-18-19-61-44(25-52)13-16-53(17-14-44)30-8-5-28-24-54(50-33(28)21-30)29-6-2-27(3-7-29)23-48-41(58)31-22-32(45)40(57)39(47)38(31)46/h4-5,8-9,20-22,24,27,29,35,57H,2-3,6-7,10-19,23,25H2,1H3,(H,48,58)(H,49,56,59)
• InChIKey: HVJGKTOUFDCXJH-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 155.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.92
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The IUPAC name of N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171767505) is N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

What is the SMILES notation for N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The canonical SMILES for N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCOC4(CCN(c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)CC4)C3)cc21.

What is the InChIKey of N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The InChIKey is HVJGKTOUFDCXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F3N8O6/c1-51-36-20-26(4-9-34(36)55(43(51)60)35-10-11-37(56)49-42(35)59)12-15-52-18-19-61-44(25-52)13-16-53(17-14-44)30-8-5-28-24-54(50-33(28)21-30)29-6-2-27(3-7-29)23-48-41(58)31-22-32(45)40(57)39(47)38(31)46/h4-5,8-9,20-22,24,27,29,35,57H,2-3,6-7,10-19,23,25H2,1H3,(H,48,58)(H,49,56,59).

What are the key properties of N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 842.92 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171767505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).